Phase stability, electronic structure and mechanical properties of ternary-layered carbide Nb4AlC3: An ab initio study

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	Phase stability, electronic structure and mechanical properties of ternary-layered carbide Nb4AlC3: An ab initio study
	J. M. Wang; J. Y. Wang; Y. C. Zhou; C. F. Hu
	2008
发表期刊	Acta Materialia
ISSN	1359-6454
卷号	56 期号:7 页码:1511-1518
摘要	In this paper we calculated the phase stability, electronic structure and mechanical properties of Nb4AlC3 by means of a first-principles pseudopotential total energy method. Based on thermodynamical calculations of the two possible crystal structures of Nb4AlC3, alpha-type Nb4AlC3 is confirmed to be the preferred equilibrium phase at ambient conditions. The chemical bonding displays layered characteristics that have commonly been reported for MAX ceramics. The equation of state and compressibility of alpha-Nb4AlC3 were investigated. The material exhibits anisotropic elasticity under hydrostatic pressure: it is more compressible along the c direction than along the a and b directions. The second-order elastic coefficients, bulk modulus, shear modulus and Young's moduli were reported and compared with those of Nb2AlC. Since the salt-rock-type Nb-C slab is thicker in Nb4AlC3 than that in Nb2AlC, the former material shows higher elastic stiffness than the latter one; at the same time, Nb4AlC3 may display quasi-ductility, which has been well documented for MAX ceramics. (C) 2007 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
部门归属	[wang, jiemin; wang, jingyang; zhou, yanchun; hu, chunfeng] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. [wang, jiemin; hu, chunfeng] chinese acad sci, grad sch, beijing 100039, peoples r china. [wang, jingyang] chinese acad sci, inst met res, int ctr mat phys, shenyang 110016, peoples r china.;wang, jy (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china;jywang@imr.ac.cn
关键词	Ceramics Elastic Behavior Quasi-ductility First-principles Calculation Density-functional Theory Thin-films m(n+1)Ax(n) Phases Elastic Properties High-pressure Ti3sic2 Ti4aln3 1st-principles Ti3gec2 Ta4alc3
URL	查看原文
WOS记录号	WOS:000255305200011
引用统计	被引频次：102[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/33132
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	J. M. Wang,J. Y. Wang,Y. C. Zhou,et al. Phase stability, electronic structure and mechanical properties of ternary-layered carbide Nb4AlC3: An ab initio study[J]. Acta Materialia,2008,56(7):1511-1518.
APA	J. M. Wang,J. Y. Wang,Y. C. Zhou,&C. F. Hu.(2008).Phase stability, electronic structure and mechanical properties of ternary-layered carbide Nb4AlC3: An ab initio study.Acta Materialia,56(7),1511-1518.
MLA	J. M. Wang,et al."Phase stability, electronic structure and mechanical properties of ternary-layered carbide Nb4AlC3: An ab initio study".Acta Materialia 56.7(2008):1511-1518.